GENERAL INFO

Title: 000089985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.079784867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2077 0.3442 -0.5179 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8841 -68.3974 -71.8771 -0.2077 1.5723 -3.4386

JOB |

Energies

Energy Value Units
SCF Done: -847.079766046 Eh
Zero-point correction 0.176814 Eh
Thermal correction to Energy 0.187765 Eh
Thermal correction to Enthalpy 0.188710 Eh
Thermal correction to Gibbs Free Energy 0.138711 Eh
Sum of electronic and zero-point Energies -846.902952 Eh
Sum of electronic and thermal Energies -846.892001 Eh
Sum of electronic and thermal Enthalpies -846.891057 Eh
Sum of electronic and thermal Free Energies -846.941055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1878 0.6868 -0.0464 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3626 -66.5111 -73.7844 -1.6105 0.4258 0.6632

Report data Creative Commons License
This HTML file Creative Commons License